A computational tool to accurately and quickly predict <sup>19</sup> F NMR chemical shifts of molecules with fluorine–carbon and fluorine–boron bonds
Alexandre S. Dumon, Henry S. Rzepa, Carla Alamillo‐Ferrer, Jordi Burés, Richard Procter, Tom D. Sheppard, Andrew Whiting
Abstract
F chemical shifts of 2,2,3,3,4,4,5,5-octafluoropentan-1-ol, in which gauche stereoelectronic effects involving fluorine dominate and to determining the position of coordination equilibria of fluorinated boranes as an aid to verifying the relative energies of intermediate species involved in catalytic amidation reactions involving boron catalysts.
Topics & Concepts
FluorineChemical shiftChemistryDensity functional theoryMoleculeComputational chemistryBoronCationic polymerizationBasis setFluorine-19 NMRCarbon-13 NMRChemical bondNuclear magnetic resonance spectroscopyPhysical chemistryOrganic chemistryFluorine in Organic ChemistryChemical Synthesis and AnalysisOrganoboron and organosilicon chemistry